5.7.2. dft.H_precompute

eminus.dft.H_precompute(scf, W)[source]

Create precomputed values as intermediate results.

Parameters:
  • scf – SCF object.

  • W – Expansion coefficients of unconstrained wave functions in reciprocal space.

Returns:

dn_spin, phi, vxc, vsigma, and vtau.